(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione

C14H12N4O5 — CID 90336474

IUPAC(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
SMILES[2H][C@]1(n2c(C)nc3cccc([N+](=O)[O-])c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H12N4O5/c1-7-15-8-3-2-4-9(18(22)23)12(8)14(21)17(7)10-5-6-11(19)16-13(10)20/h2-4,10H,5-6H2,1H3,(H,16,19,20)/t10-/m0/s1/i10D
InChIKeyKHEXQYOPAOPUQQ-FBNINOPRSA-N
MW317.28 g/mol
LogP0.59
Rot. Bonds2

About (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione

(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione (PubChem CID 90336474) has the molecular formula C14H12N4O5 and a molecular weight of 317.28 g/mol. Its IUPAC name is (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
PubChem CID90336474
Molecular FormulaC14H12N4O5
Molecular Weight317.28 g/mol
Exact Mass317.09
IUPAC Name(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
SMILES[2H][C@]1(n2c(C)nc3cccc([N+](=O)[O-])c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H12N4O5/c1-7-15-8-3-2-4-9(18(22)23)12(8)14(21)17(7)10-5-6-11(19)16-13(10)20/h2-4,10H,5-6H2,1H3,(H,16,19,20)/t10-/m0/s1/i10D
InChIKeyKHEXQYOPAOPUQQ-FBNINOPRSA-N
XLogP0.59
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethane;3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 144585990
3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146338228
4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
CID 157439553
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490
3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 144586036
3-(2-methyl-4-oxo-5-prop-1-ynylquinazolin-3-yl)piperidine-2,6-dione
CID 155178271
(3R)-3-(5-cycloheptyliodanuidyl-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 164567289
[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]carbamoylmercury
CID 144668416
3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 68728143
2-(4-chlorophenyl)-N-[[3-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]acetamide
CID 86342620
3-[5-methyl-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione
CID 24967597
3-(2-hydroxy-6-oxopiperidin-3-yl)-2-methyl-5-(trifluoromethyl)quinazolin-4-one
CID 130358797

Frequently Asked Questions

What is the IUPAC name of (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione (CID 90336474) is (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione is [2H][C@]1(n2c(C)nc3cccc([N+](=O)[O-])c3c2=O)CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The InChIKey is KHEXQYOPAOPUQQ-FBNINOPRSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-7-15-8-3-2-4-9(18(22)23)12(8)14(21)17(7)10-5-6-11(19)16-13(10)20/h2-4,10H,5-6H2,1H3,(H,16,19,20)/t10-/m0/s1/i10D.
What are the key properties of (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione has a molecular weight of 317.28 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 90336474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).